CID 25078074

2-[(3r,6s,9s,10r,13r,16s)-9-[[(2s)-2-[[(2s)-2-[[(2r)-2-[[(2s)-2-[[(2r)-2-[[(2s)-1-[2-[[(2r)-2-acetamidopropanoyl]amino]-3-(4-bromophenyl)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylpentanoyl]amino]-3-(1h-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfopropanoyl]amino]-6-(3-amino-3-oxopropyl)-7,10-dimethyl-2,5,8,12,15-pentaoxo-3-propan-2-yl-11-oxa-1,4,7,14-tetrazabicyclo[14.3.0]nonadecan-13-yl]acetic acid

Structural Information

Molecular Formula
C76H111BrN18O22S
SMILES
CCC(C)(C)[C@@H](C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CS(=O)(=O)O)C(=O)N[C@H]3[C@H](OC(=O)[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)[C@@H](N(C3=O)C)CCC(=O)N)C(C)C)CC(=O)O)C)NC(=O)[C@@H](C(C)(C)C)NC(=O)[C@@H]5CCCN5C(=O)C(C(C6=CC=C(C=C6)Br)O)NC(=O)[C@@H](C)NC(=O)C
InChI
InChI=1S/C76H111BrN18O22S/c1-13-76(10,11)60(92-68(108)59(75(7,8)9)91-67(107)52-23-18-32-95(52)72(112)57(90-61(101)38(4)83-40(6)96)58(100)41-24-26-43(77)27-25-41)69(109)85-47(33-42-35-82-45-20-15-14-19-44(42)45)63(103)84-46(21-16-30-81-74(79)80)62(102)87-49(36-118(114,115)116)64(104)89-56-39(5)117-73(113)48(34-54(98)99)86-66(106)51-22-17-31-94(51)71(111)55(37(2)3)88-65(105)50(28-29-53(78)97)93(12)70(56)110/h14-15,19-20,24-27,35,37-39,46-52,55-60,82,100H,13,16-18,21-23,28-34,36H2,1-12H3,(H2,78,97)(H,83,96)(H,84,103)(H,85,109)(H,86,106)(H,87,102)(H,88,105)(H,89,104)(H,90,101)(H,91,107)(H,92,108)(H,98,99)(H4,79,80,81)(H,114,115,116)/t38-,39-,46+,47-,48-,49-,50+,51+,52+,55-,56+,57?,58?,59+,60-/m1/s1
InChIKey
LTHWSAXJYPRWOE-IJFVQVMVSA-N
Compound name
2-[(3R,6S,9S,10R,13R,16S)-9-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[2-[[(2R)-2-acetamidopropanoyl]amino]-3-(4-bromophenyl)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfopropanoyl]amino]-6-(3-amino-3-oxopropyl)-7,10-dimethyl-2,5,8,12,15-pentaoxo-3-propan-2-yl-11-oxa-1,4,7,14-tetrazabicyclo[14.3.0]nonadecan-13-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1738.7024 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1739.7097 372.2
[M+Na]+ 1761.6916 364.8
[M-H]- 1737.6951 377.4
[M+NH4]+ 1756.7362 369.5
[M+K]+ 1777.6656 360.7
[M+H-H2O]+ 1721.6997 341.4
[M+HCOO]- 1783.7006 366.7
[M+CH3COO]- 1797.7163 366.0
[M+Na-2H]- 1759.6771 401.0
[M]+ 1738.7019 377.3
[M]- 1738.7029 377.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.